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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:51 UTC

Update Date

2022-03-07 02:51:54 UTC

HMDB ID

HMDB0015223

Secondary Accession Numbers

HMDB15223

Metabolite Identification

Common Name

Butenafine

Description

Butenafine is only found in individuals that have used or taken this drug. It is a synthetic benzylamine antifungal agent.Although the mechanism of action has not been fully established, it has been suggested that butenafine, like allylamines, interferes with sterol biosynthesis (especially ergosterol) by inhibiting squalene monooxygenase, an enzyme responsible for converting squalene to 2,3-oxydo squalene. As ergosterol is an essential component of the fungal cell membrane, inhibition of its synthesis results in increased cellular permeability causing leakage of cellular contents. Blockage of squalene monooxygenase also leads to a subsequent accumulation of squalene. When a high concentration of squalene is reached, it is thought to have an effect of directly kill fungal cells.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0015223
     RDKit          3D
Butenafine
 51 53  0  0  0  0  0  0  0  0999 V2000
   -0.8751   -1.6339   -1.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0290   -0.7024   -0.0154 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2060   -0.7957    1.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171   -0.6058    0.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7369    0.6943    0.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0578    0.9463    0.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9286   -0.0608    0.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3686    0.2252   -0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4466    1.6862   -0.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9487   -0.6431   -1.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0907    0.0792    1.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4031   -1.3383    0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0779   -1.6068    0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0955    0.2019    0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4556   -0.3228    0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7684   -1.6603    0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0929   -2.0985    0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1215   -1.1825    0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8379    0.1670    0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8676    1.0791    0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5868    2.4238    0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2830    2.8560    0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2545    1.9216    0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5218    0.5707    0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7224   -2.6968   -0.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6846   -1.5459   -1.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0873   -1.3918   -1.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5105    0.0432    1.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3336   -1.7361    1.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0500    1.5033    1.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4327    1.9494    0.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4261    2.3178    0.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4069    1.8204   -1.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5987    1.9827   -1.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5732   -1.4219   -0.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1643   -1.1620   -1.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6134   -0.1135   -1.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301   -0.8752    1.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1739    0.1482    1.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7704    0.9191    1.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0435   -2.1626   -0.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6739   -2.6219    0.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9604    0.8943    0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9627    0.8911   -0.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9811   -2.3972    0.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2867   -3.1616    0.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1547   -1.4726    0.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8928    0.7751    0.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4010    3.1738    0.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0231    3.9049    0.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2112    2.2353   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  7 12  1  0
 12 13  2  0
  2 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 13  4  1  0
 24 15  1  0
 24 19  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  5 30  1  0
  6 31  1  0
  9 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
M  END

1091
  Mrv0541 02231215142D          

 24 26  0  0  1  0            999 V2000
    5.2224    0.1367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -3.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3889    1.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    3.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3889    3.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1365    1.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1365    2.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  9  2  0  0  0  0
  3 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
 17 20  1  0  0  0  0
 17 22  2  0  0  0  0
 18 21  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  2  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015223

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(CC1=CC=C(C=C1)C(C)(C)C)CC1=CC=CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C23H27N/c1-23(2,3)21-14-12-18(13-15-21)16-24(4)17-20-10-7-9-19-8-5-6-11-22(19)20/h5-15H,16-17H2,1-4H3

> <INCHI_KEY>
ABJKWBDEJIDSJZ-UHFFFAOYSA-N

> <FORMULA>
C23H27N

> <MOLECULAR_WEIGHT>
317.4672

> <EXACT_MASS>
317.214349869

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
38.40901664817692

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(4-tert-butylphenyl)methyl](methyl)(naphthalen-1-ylmethyl)amine

> <ALOGPS_LOGP>
5.85

> <JCHEM_LOGP>
6.173648727666666

> <ALOGPS_LOGS>
-6.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.233430737971924

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
104.32940000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.56e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butenafine

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0015223
     RDKit          3D
Butenafine
 51 53  0  0  0  0  0  0  0  0999 V2000
   -0.8751   -1.6339   -1.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0290   -0.7024   -0.0154 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2060   -0.7957    1.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171   -0.6058    0.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7369    0.6943    0.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0578    0.9463    0.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9286   -0.0608    0.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3686    0.2252   -0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4466    1.6862   -0.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9487   -0.6431   -1.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0907    0.0792    1.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4031   -1.3383    0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0779   -1.6068    0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0955    0.2019    0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4556   -0.3228    0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7684   -1.6603    0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0929   -2.0985    0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1215   -1.1825    0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8379    0.1670    0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8676    1.0791    0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5868    2.4238    0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2830    2.8560    0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2545    1.9216    0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5218    0.5707    0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7224   -2.6968   -0.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6846   -1.5459   -1.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0873   -1.3918   -1.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5105    0.0432    1.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3336   -1.7361    1.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0500    1.5033    1.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4327    1.9494    0.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4261    2.3178    0.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4069    1.8204   -1.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5987    1.9827   -1.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5732   -1.4219   -0.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1643   -1.1620   -1.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6134   -0.1135   -1.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301   -0.8752    1.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1739    0.1482    1.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7704    0.9191    1.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0435   -2.1626   -0.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6739   -2.6219    0.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9604    0.8943    0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9627    0.8911   -0.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9811   -2.3972    0.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2867   -3.1616    0.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1547   -1.4726    0.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8928    0.7751    0.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4010    3.1738    0.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0231    3.9049    0.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2112    2.2353   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  7 12  1  0
 12 13  2  0
  2 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 13  4  1  0
 24 15  1  0
 24 19  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  5 30  1  0
  6 31  1  0
  9 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1091                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  N   UNK     0       9.748   0.255   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       4.414  -4.365   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.748  -3.595   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.080  -5.135   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.184  -5.699   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.644  -3.031   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.748  -1.285   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.415  -2.055   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.081  -4.365   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.748  -2.055   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.082   1.025   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.415  -3.595   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.081  -1.285   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.082   2.565   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.416   3.335   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.415   1.025   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.416   4.875   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.748   3.335   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.793   2.512   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.082   5.645   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.748   4.875   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.793   5.699   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.188   3.303   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.188   4.907   0.000  0.00  0.00           C+0
CONECT    1    7   11   16                                                  
CONECT    2    3    4    5    6                                             
CONECT    3    2    9   10                                                  
CONECT    4    2                                                            
CONECT    5    2                                                            
CONECT    6    2                                                            
CONECT    7    1    8                                                       
CONECT    8    7   12   13                                                  
CONECT    9    3   12                                                       
CONECT   10    3   13                                                       
CONECT   11    1   14                                                       
CONECT   12    8    9                                                       
CONECT   13    8   10                                                       
CONECT   14   11   15   18                                                  
CONECT   15   14   17   19                                                  
CONECT   16    1                                                            
CONECT   17   15   20   22                                                  
CONECT   18   14   21                                                       
CONECT   19   15   23                                                       
CONECT   20   17   21                                                       
CONECT   21   18   20                                                       
CONECT   22   17   24                                                       
CONECT   23   19   24                                                       
CONECT   24   22   23                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0015223
HETATM    1  C1  UNL     1      -0.875  -1.634  -1.045  1.00  0.00           C  
HETATM    2  N1  UNL     1      -1.029  -0.702  -0.015  1.00  0.00           N  
HETATM    3  C2  UNL     1      -0.206  -0.796   1.124  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.217  -0.606   0.771  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.737   0.694   0.821  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.058   0.946   0.526  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.929  -0.061   0.172  1.00  0.00           C  
HETATM    8  C7  UNL     1       5.369   0.225  -0.131  1.00  0.00           C  
HETATM    9  C8  UNL     1       5.447   1.686  -0.566  1.00  0.00           C  
HETATM   10  C9  UNL     1       5.949  -0.643  -1.191  1.00  0.00           C  
HETATM   11  C10 UNL     1       6.091   0.079   1.214  1.00  0.00           C  
HETATM   12  C11 UNL     1       3.403  -1.338   0.126  1.00  0.00           C  
HETATM   13  C12 UNL     1       2.078  -1.607   0.419  1.00  0.00           C  
HETATM   14  C13 UNL     1      -2.096   0.202   0.005  1.00  0.00           C  
HETATM   15  C14 UNL     1      -3.456  -0.323   0.089  1.00  0.00           C  
HETATM   16  C15 UNL     1      -3.768  -1.660   0.148  1.00  0.00           C  
HETATM   17  C16 UNL     1      -5.093  -2.099   0.239  1.00  0.00           C  
HETATM   18  C17 UNL     1      -6.121  -1.183   0.273  1.00  0.00           C  
HETATM   19  C18 UNL     1      -5.838   0.167   0.215  1.00  0.00           C  
HETATM   20  C19 UNL     1      -6.868   1.079   0.251  1.00  0.00           C  
HETATM   21  C20 UNL     1      -6.587   2.424   0.197  1.00  0.00           C  
HETATM   22  C21 UNL     1      -5.283   2.856   0.107  1.00  0.00           C  
HETATM   23  C22 UNL     1      -4.254   1.922   0.071  1.00  0.00           C  
HETATM   24  C23 UNL     1      -4.522   0.571   0.125  1.00  0.00           C  
HETATM   25  H1  UNL     1      -0.722  -2.697  -0.718  1.00  0.00           H  
HETATM   26  H2  UNL     1      -1.685  -1.546  -1.788  1.00  0.00           H  
HETATM   27  H3  UNL     1       0.087  -1.392  -1.591  1.00  0.00           H  
HETATM   28  H4  UNL     1      -0.510   0.043   1.823  1.00  0.00           H  
HETATM   29  H5  UNL     1      -0.334  -1.736   1.708  1.00  0.00           H  
HETATM   30  H6  UNL     1       1.050   1.503   1.100  1.00  0.00           H  
HETATM   31  H7  UNL     1       3.433   1.949   0.572  1.00  0.00           H  
HETATM   32  H8  UNL     1       5.426   2.318   0.358  1.00  0.00           H  
HETATM   33  H9  UNL     1       6.407   1.820  -1.128  1.00  0.00           H  
HETATM   34  H10 UNL     1       4.599   1.983  -1.188  1.00  0.00           H  
HETATM   35  H11 UNL     1       6.573  -1.422  -0.676  1.00  0.00           H  
HETATM   36  H12 UNL     1       5.164  -1.162  -1.782  1.00  0.00           H  
HETATM   37  H13 UNL     1       6.613  -0.113  -1.903  1.00  0.00           H  
HETATM   38  H14 UNL     1       5.830  -0.875   1.667  1.00  0.00           H  
HETATM   39  H15 UNL     1       7.174   0.148   1.105  1.00  0.00           H  
HETATM   40  H16 UNL     1       5.770   0.919   1.867  1.00  0.00           H  
HETATM   41  H17 UNL     1       4.043  -2.163  -0.148  1.00  0.00           H  
HETATM   42  H18 UNL     1       1.674  -2.622   0.376  1.00  0.00           H  
HETATM   43  H19 UNL     1      -1.960   0.894   0.890  1.00  0.00           H  
HETATM   44  H20 UNL     1      -1.963   0.891  -0.882  1.00  0.00           H  
HETATM   45  H21 UNL     1      -2.981  -2.397   0.126  1.00  0.00           H  
HETATM   46  H22 UNL     1      -5.287  -3.162   0.283  1.00  0.00           H  
HETATM   47  H23 UNL     1      -7.155  -1.473   0.344  1.00  0.00           H  
HETATM   48  H24 UNL     1      -7.893   0.775   0.323  1.00  0.00           H  
HETATM   49  H25 UNL     1      -7.401   3.174   0.229  1.00  0.00           H  
HETATM   50  H26 UNL     1      -5.023   3.905   0.062  1.00  0.00           H  
HETATM   51  H27 UNL     1      -3.211   2.235  -0.001  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   14
CONECT    3    4   28   29
CONECT    4    5    5   13
CONECT    5    6   30
CONECT    6    7    7   31
CONECT    7    8   12
CONECT    8    9   10   11
CONECT    9   32   33   34
CONECT   10   35   36   37
CONECT   11   38   39   40
CONECT   12   13   13   41
CONECT   13   42
CONECT   14   15   43   44
CONECT   15   16   16   24
CONECT   16   17   45
CONECT   17   18   18   46
CONECT   18   19   47
CONECT   19   20   20   24
CONECT   20   21   48
CONECT   21   22   22   49
CONECT   22   23   50
CONECT   23   24   24   51
END

HMDB0015223
     RDKit          3D
Butenafine
 51 53  0  0  0  0  0  0  0  0999 V2000
   -0.8751   -1.6339   -1.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0290   -0.7024   -0.0154 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2060   -0.7957    1.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171   -0.6058    0.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7369    0.6943    0.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0578    0.9463    0.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9286   -0.0608    0.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3686    0.2252   -0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4466    1.6862   -0.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9487   -0.6431   -1.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0907    0.0792    1.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4031   -1.3383    0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0779   -1.6068    0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0955    0.2019    0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4556   -0.3228    0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7684   -1.6603    0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0929   -2.0985    0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1215   -1.1825    0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8379    0.1670    0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8676    1.0791    0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5868    2.4238    0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2830    2.8560    0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2545    1.9216    0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5218    0.5707    0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7224   -2.6968   -0.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6846   -1.5459   -1.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0873   -1.3918   -1.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5105    0.0432    1.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3336   -1.7361    1.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0500    1.5033    1.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4327    1.9494    0.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4261    2.3178    0.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4069    1.8204   -1.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5987    1.9827   -1.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5732   -1.4219   -0.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1643   -1.1620   -1.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6134   -0.1135   -1.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301   -0.8752    1.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1739    0.1482    1.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7704    0.9191    1.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0435   -2.1626   -0.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6739   -2.6219    0.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9604    0.8943    0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9627    0.8911   -0.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9811   -2.3972    0.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2867   -3.1616    0.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1547   -1.4726    0.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8928    0.7751    0.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4010    3.1738    0.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0231    3.9049    0.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2112    2.2353   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  7 12  1  0
 12 13  2  0
  2 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 13  4  1  0
 24 15  1  0
 24 19  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  5 30  1  0
  6 31  1  0
  9 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(4-Tert-butyl-benzyl)-methyl-naphthalen-1-ylmethyl-amine	ChEBI
(4-Tert-butylphenyl)-N-methyl-N-(naphthalen-1-ylmethyl)methanamine	ChEBI
4-Tert-butylbenzyl(methyl)(1-naphthalenemethyl)amine	ChEBI
Butenafina	ChEBI
Butenafinum	ChEBI
N-(p-Tert-butylbenzyl)-N-methyl-1-naphthalenemethylamine	ChEBI
Butenafine hydrochloride	HMDB
N-4-Tert-butylbenzyl-N-methyl-1-naphthalene methylamine hydrochloride	HMDB
Mentax	HMDB

Chemical Formula

C₂₃H₂₇N

Average Molecular Weight

317.4672

Monoisotopic Molecular Weight

317.214349869

IUPAC Name

[(4-tert-butylphenyl)methyl](methyl)(naphthalen-1-ylmethyl)amine

Traditional Name

butenafine

CAS Registry Number

101828-21-1

SMILES

CN(CC1=CC=C(C=C1)C(C)(C)C)CC1=CC=CC2=CC=CC=C12

InChI Identifier

InChI=1S/C23H27N/c1-23(2,3)21-14-12-18(13-15-21)16-24(4)17-20-10-7-9-19-8-5-6-11-22(19)20/h5-15H,16-17H2,1-4H3

InChI Key

ABJKWBDEJIDSJZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Not Available

Direct Parent

Naphthalenes

Alternative Parents

Substituents

Naphthalene
Phenylpropane
Phenylmethylamine
Benzylamine
Aralkylamine
Monocyclic benzene moiety
Tertiary aliphatic amine
Tertiary amine
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Amine
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

tertiary amine (CHEBI:3238 )
naphthalenes (CHEBI:3238 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Cytoplasm (HMDB: HMDB0015223)
Membrane (HMDB: HMDB0015223)

Source

Exogenous

Exogenous (HMDB: HMDB0015223)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	426.10 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	7.6e-05 g/L	Not Available
LogP	6.6	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	7.6e-05 g/L	ALOGPS
logP	5.85	ALOGPS
logP	6.17	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Basic)	9.23	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	3.24 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	104.33 m³·mol⁻¹	ChemAxon
Polarizability	38.41 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	177.143	31661259
DarkChem	[M-H]-	178.832	31661259
DeepCCS	[M-2H]-	208.146	30932474
DeepCCS	[M+Na]+	183.373	30932474
AllCCS	[M+H]+	179.4	32859911
AllCCS	[M+H-H2O]+	176.2	32859911
AllCCS	[M+NH4]+	182.4	32859911
AllCCS	[M+Na]+	183.3	32859911
AllCCS	[M-H]-	187.4	32859911
AllCCS	[M+Na-2H]-	186.6	32859911
AllCCS	[M+HCOO]-	186.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	8.18 minutes	32390414
Predicted by Siyang on May 30, 2022	17.0698 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.8 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	29.9 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2525.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	425.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	233.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	213.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	117.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	825.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	855.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	74.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1432.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	682.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1838.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	416.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	425.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	254.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	156.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Butenafine	CN(CC1=CC=C(C=C1)C(C)(C)C)CC1=CC=CC2=CC=CC=C12	3242.1	Standard polar	33892256
Butenafine	CN(CC1=CC=C(C=C1)C(C)(C)C)CC1=CC=CC2=CC=CC=C12	2449.5	Standard non polar	33892256
Butenafine	CN(CC1=CC=C(C=C1)C(C)(C)C)CC1=CC=CC2=CC=CC=C12	2558.2	Semi standard non polar	33892256

Spectra

Biological Properties

Cellular Locations

Cytoplasm
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01091	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01091	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB01091

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2390

KEGG Compound ID

C08067

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Butenafine

METLIN ID

Not Available

PubChem Compound

2484

PDB ID

Not Available

ChEBI ID

3238

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1093971

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Singal A: Butenafine and superficial mycoses: current status. Expert Opin Drug Metab Toxicol. 2008 Jul;4(7):999-1005. doi: 10.1517/17425255.4.7.999 . [PubMed:18624686 ]
Iwatani W, Arika T, Yamaguchi H: Two mechanisms of butenafine action in Candida albicans. Antimicrob Agents Chemother. 1993 Apr;37(4):785-8. [PubMed:8494375 ]
McNeely W, Spencer CM: Butenafine. Drugs. 1998 Mar;55(3):405-12; discussion 413. [PubMed:9530545 ]
Reyes BA, Beutner KR, Cullen SI, Rosen T, Shupack JL, Weinstein MB: Butenafine, a fungicidal benzylamine derivative, used once daily for the treatment of interdigital tinea pedis. Int J Dermatol. 1998 Jun;37(6):450-3. [PubMed:9646136 ]
Syed TA, Maibach HI: Butenafine hydrochloride: for the treatment of interdigital tinea pedis. Expert Opin Pharmacother. 2000 Mar;1(3):467-73. [PubMed:11249531 ]
Mingeot-Leclercq MP, Gallet X, Flore C, Van Bambeke F, Peuvot J, Brasseur R: Experimental and conformational analyses of interactions between butenafine and lipids. Antimicrob Agents Chemother. 2001 Dec;45(12):3347-54. [PubMed:11709307 ]
Gupta AK: Butenafine: an update of its use in superficial mycoses. Skin Therapy Lett. 2002 Sep;7(7):1-2, 5. [PubMed:12432425 ]

Enzymes

Enzyme Details

1. Squalene monooxygenase

General function:: Involved in oxidoreductase activity
Specific function:: Catalyzes the first oxygenation step in sterol biosynthesis and is suggested to be one of the rate-limiting enzymes in this pathway.
Gene Name:: SQLE
Uniprot ID:: Q14534
Molecular weight:: 63922.505

References

Mukherjee PK, Leidich SD, Isham N, Leitner I, Ryder NS, Ghannoum MA: Clinical Trichophyton rubrum strain exhibiting primary resistance to terbinafine. Antimicrob Agents Chemother. 2003 Jan;47(1):82-6. [PubMed:12499173 ]
Gao PH, Cao YB, Xu Z, Zhang JD, Zhang WN, Wang Y, Gu J, Cao YY, Li RY, Jia XM, Jiang YY: In vitro antifungal activity of ZJ-522, a new triazole restructured from fluconazole and butenafine, against clinically important fungi in comparison with fluconazole and butenafine. Biol Pharm Bull. 2005 Aug;28(8):1414-7. [PubMed:16079485 ]
Singal A: Butenafine and superficial mycoses: current status. Expert Opin Drug Metab Toxicol. 2008 Jul;4(7):999-1005. doi: 10.1517/17425255.4.7.999 . [PubMed:18624686 ]
Ramam M, Prasad HR, Manchanda Y, Khaitan BK, Banerjee U, Mukhopadhyaya A, Shetty R, Gogtay JA: Randomised controlled trial of topical butenafine in tinea cruris and tinea corporis. Indian J Dermatol Venereol Leprol. 2003 Mar-Apr;69(2):154-8. [PubMed:17642865 ]
Iwatani W, Arika T, Yamaguchi H: Two mechanisms of butenafine action in Candida albicans. Antimicrob Agents Chemother. 1993 Apr;37(4):785-8. [PubMed:8494375 ]
Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]

Showing metabocard for Butenafine (HMDB0015223)

MOL for HMDB0015223 (Butenafine)

3D MOL for HMDB0015223 (Butenafine)

3D SDF for HMDB0015223 (Butenafine)

3D-SDF for HMDB0015223 (Butenafine)

PDB for HMDB0015223 (Butenafine)

3D PDB for HMDB0015223 (Butenafine)

SMILES for HMDB0015223 (Butenafine)

INCHI for HMDB0015223 (Butenafine)

Structure for HMDB0015223 (Butenafine)

3D Structure for HMDB0015223 (Butenafine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Enzymes

References